DFT-Calculated IR Spectrum Amide I, II, and III Band Contributions of N-Methylacetamide Fine Components

2020/04/08 by Yan Ji, Xiaoliang Yang, Zhi Ji +6 · 7 citations
Chemistry · Physics and Astronomy · #Molecular Spectroscopy and Structure #Molecular spectroscopy and chirality #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1021/acsomega.9b04421

openalex publication_date 2020/04/08 · openalex created_date 2020/04/17 · openalex updated_date 2026/07/30

Abstract

High Resolution Image Download MS PowerPoint Slide The infrared spectrum (IR) characteristic peaks of amide I, amide II, and amide III bands are marked as amide or peptide characteristic peaks. Through the nuclear magnetic resonance study, N -methylacetamide has been determined to have six fine components, which include protonation, hydration, and hydroxy structures. Then the independent IR spectrum of every component in N -methylacetamide is calculated by using the density functional theory quantum chemistry method, and the contribution of each component to amide I, II, and III bands is analyzed. The results of this research can help to explain the formation of the amide infrared spectrum, which has positive significance in organic chemistry, analytical chemistry, and chemical biology.

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